5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid

C22H22N4O7S — CID 135434510

IUPAC5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C22H22N4O7S/c1-22(2,3)33-21(32)25-13(11-7-5-4-6-8-11)18(28)23-12-9-10-34-16(12)17-24-14(20(30)31)15(27)19(29)26-17/h4-10,13,27H,1-3H3,(H,23,28)(H,25,32)(H,30,31)(H,24,26,29)/t13-/m0/s1
InChIKeyIAFINPXTDKWQHE-ZDUSSCGKSA-N
MW486.51 g/mol
LogP3.11
Rot. Bonds6

About 5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid

5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135434510) has the molecular formula C22H22N4O7S and a molecular weight of 486.51 g/mol. Its IUPAC name is 5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135434510
Molecular FormulaC22H22N4O7S
Molecular Weight486.51 g/mol
Exact Mass486.12
IUPAC Name5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C22H22N4O7S/c1-22(2,3)33-21(32)25-13(11-7-5-4-6-8-11)18(28)23-12-9-10-34-16(12)17-24-14(20(30)31)15(27)19(29)26-17/h4-10,13,27H,1-3H3,(H,23,28)(H,25,32)(H,30,31)(H,24,26,29)/t13-/m0/s1
InChIKeyIAFINPXTDKWQHE-ZDUSSCGKSA-N
XLogP3.11
TPSA170.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434545
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 67042611
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 172731528
5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid;methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate
CID 159744997
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate
CID 87741813
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate
CID 110605601
tert-butyl N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]carbamate
CID 110406811

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135434510) is 5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)c1ccccc1.
What is the InChIKey of 5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is IAFINPXTDKWQHE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22N4O7S/c1-22(2,3)33-21(32)25-13(11-7-5-4-6-8-11)18(28)23-12-9-10-34-16(12)17-24-14(20(30)31)15(27)19(29)26-17/h4-10,13,27H,1-3H3,(H,23,28)(H,25,32)(H,30,31)(H,24,26,29)/t13-/m0/s1.
What are the key properties of 5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 486.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135434510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).